atomistics.workflows.elastic.helper.analyse_results_for_elastic_matrix

atomistics.workflows.elastic.helper.analyse_results_for_elastic_matrix(output_dict: dict, sym_dict: dict, fit_order: int = 2, zero_strain_job_name: str = 's_e_0', output_keys: tuple = ('elastic_matrix', 'elastic_matrix_inverse', 'bulkmodul_voigt', 'bulkmodul_reuss', 'bulkmodul_hill', 'shearmodul_voigt', 'shearmodul_reuss', 'shearmodul_hill', 'youngsmodul_voigt', 'youngsmodul_reuss', 'youngsmodul_hill', 'poissonsratio_voigt', 'poissonsratio_reuss', 'poissonsratio_hill', 'AVR', 'elastic_matrix_eigval')) → tuple[dict[str, Any], dict[str, Any]]

Analyze structures and calculate elastic properties.

Parameters:

• output_dict (dict) – The dictionary containing the output data.

• sym_dict (dict) – The symmetry dictionary.

• fit_order (int, optional) – The order of the polynomial fit. Defaults to 2.

• zero_strain_job_name (str, optional) – The name of the zero strain job. Defaults to “s_e_0”.

• output_keys (tuple, optional) – The keys to include in the output dictionary. Defaults to OutputElastic.keys().

Returns:

A tuple containing the updated symmetry dictionary and the elastic properties dictionary.

Return type:

Tuple[Dict[str, Any], Dict[str, Any]]